2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 374905
• 分子式: C17H18N6OS
• 平均质量: 354.42942
• 单一同位素质量: 354.12628023
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nccnc2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)c1nccn1Cc1cscn1
• InChI: InChI=1S/C17H18N6OS/c24-17(15-9-18-3-4-19-15)22-6-1-13(2-7-22)16-20-5-8-23(16)10-14-11-25-12-21-14/h3-5,8-9,11-13H,1-2,6-7,10H2
• InChIKey: RZNHJINYUYPUFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.470605
• LogD (pH = 7.4): 0.1570614
• Log P: 0.18445446
• 摩尔折射率: 93.6312 cm^3
• 极化性: 35.444626 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.99
• LOG S: -2.25
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4